2-(4-butan-2-ylphenyl)ethyl-methylcarbamothioic S-acid

C14H21NOS — CID 115170394

IUPAC2-(4-butan-2-ylphenyl)ethyl-methylcarbamothioic S-acid
SMILESCCC(C)c1ccc(CCN(C)C(=O)S)cc1
InChIInChI=1S/C14H21NOS/c1-4-11(2)13-7-5-12(6-8-13)9-10-15(3)14(16)17/h5-8,11H,4,9-10H2,1-3H3,(H,16,17)
InChIKeySKIZOEBXHUNTRV-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.72
Rot. Bonds5

About 2-(4-butan-2-ylphenyl)ethyl-methylcarbamothioic S-acid

2-(4-butan-2-ylphenyl)ethyl-methylcarbamothioic S-acid (PubChem CID 115170394) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenyl)ethyl-methylcarbamothioic S-acid.

Molecular Properties

Compound Name2-(4-butan-2-ylphenyl)ethyl-methylcarbamothioic S-acid
PubChem CID115170394
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name2-(4-butan-2-ylphenyl)ethyl-methylcarbamothioic S-acid
SMILESCCC(C)c1ccc(CCN(C)C(=O)S)cc1
InChIInChI=1S/C14H21NOS/c1-4-11(2)13-7-5-12(6-8-13)9-10-15(3)14(16)17/h5-8,11H,4,9-10H2,1-3H3,(H,16,17)
InChIKeySKIZOEBXHUNTRV-UHFFFAOYSA-N
XLogP3.72
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-butan-2-ylphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194057
2-[2-(4-butan-2-ylphenyl)ethyl-methylamino]propanoic acid
CID 117042008
[2-(4-butan-2-ylphenyl)ethyl-methylamino]methanethiol
CID 115228380
2-(4-butan-2-ylphenyl)-N-(methoxymethyl)-N-methylethanamine
CID 115258991
1-N-[2-(4-butan-2-ylphenyl)ethyl]-1-N-methylpropane-1,2-diamine
CID 115196909
1-methyl-1-[2-(4-propan-2-ylphenyl)ethyl]urea
CID 115168591
3-N-[2-(4-butan-2-ylphenyl)ethyl]-3-N-methylbutane-1,3-diamine
CID 117040444
N-[(4-butan-2-ylphenyl)methyl]-N-methyl-2-oxoacetamide
CID 115166354
2-amino-3-[2-(4-butan-2-ylphenyl)ethyl-methylamino]propan-1-ol
CID 115120934
N-[(4-butan-2-ylphenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139144
N'-methyl-N'-[2-(4-propan-2-ylphenyl)ethyl]oxamide
CID 115192179
2-amino-4-(4-butan-2-ylphenyl)butanoic acid
CID 112511842

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenyl)ethyl-methylcarbamothioic S-acid?
The IUPAC name of 2-(4-butan-2-ylphenyl)ethyl-methylcarbamothioic S-acid (CID 115170394) is 2-(4-butan-2-ylphenyl)ethyl-methylcarbamothioic S-acid.
What is the SMILES notation for 2-(4-butan-2-ylphenyl)ethyl-methylcarbamothioic S-acid?
The canonical SMILES for 2-(4-butan-2-ylphenyl)ethyl-methylcarbamothioic S-acid is CCC(C)c1ccc(CCN(C)C(=O)S)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenyl)ethyl-methylcarbamothioic S-acid?
The InChIKey is SKIZOEBXHUNTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-4-11(2)13-7-5-12(6-8-13)9-10-15(3)14(16)17/h5-8,11H,4,9-10H2,1-3H3,(H,16,17).
What are the key properties of 2-(4-butan-2-ylphenyl)ethyl-methylcarbamothioic S-acid?
2-(4-butan-2-ylphenyl)ethyl-methylcarbamothioic S-acid has a molecular weight of 251.39 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenyl)ethyl-methylcarbamothioic S-acid is sourced from PubChem (CID 115170394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).